72201046 -OEChem-04242418163D 42 45 0 0 0 0 0 0 0999 V2000 -3.0153 -1.5269 0.1200 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.3743 0.0491 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -3.0266 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 1.0300 -0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -2.1849 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3067 0.9295 -1.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 -0.2735 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 -0.6756 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 1.0579 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.1056 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -0.2212 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -0.9776 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -3.4639 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 2.2679 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 2.1790 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6154 -0.3942 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -0.8128 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -3.8853 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 2.0147 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 0.7382 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 0.4761 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 1.1466 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0294 2.3607 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9561 2.1129 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 2.8602 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -3.4087 1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 -4.2262 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.3997 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 3.1726 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 2.2899 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 3.1909 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 -1.3813 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.6594 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -4.8654 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -3.1822 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -3.9632 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4964 2.8877 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5050 0.6316 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 0.7501 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 2.9169 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 2.4585 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8551 3.8045 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 72201046 > 0.6 > 2 3 5 1 4 > 33 1 -0.2 10 0.62 11 0.1 12 0.21 13 0.3 14 0.37 15 -0.15 16 -0.15 17 -0.18 19 -0.15 2 -0.2 20 -0.15 21 0.34 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.47 6 -0.62 7 0.2 8 0.12 9 0.1 > 2.4 > 7 1 3 acceptor 1 4 cation 1 6 acceptor 5 1 4 7 9 11 rings 5 2 5 8 10 12 rings 6 6 21 22 23 24 25 rings 6 9 11 15 16 19 20 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 044DB35600000002 > 89.3588 > 35.588 > 10 15 18040720298714079377 10411042 1 17762336908188640746 10498660 4 18341618148303154360 10554248 39 17986098610104400765 10595046 47 18341890775958042725 10670039 82 18262249850134355684 10835480 77 18263354812223381397 10906281 52 18187377553130381433 12390115 104 18342188790279018417 12422481 6 17240474793262332061 12596602 18 17022899098878602497 12633257 1 15791733052741314196 12730499 353 18413114956613276266 12788726 201 17247529496828244410 13383668 362 18264189440354081202 13540713 4 18263103092126275083 13617811 41 18337100246619960333 13955234 65 18337954463600371306 14114211 68 18338536187113883692 14461889 52 18114470036999913179 14528608 73 18413388739382609517 14790565 3 18410014381094169633 14840074 17 17530971327467202724 14849402 71 18261391080002794826 15196674 1 18338234835366124107 15198563 99 17623005011762035895 15840311 113 18193001418517354557 15961568 22 18040439871235038412 17844677 252 18195252109701293865 17980427 23 17604712312303348295 18222031 100 8574436447737080472 18608769 82 18338238292946965443 18681886 176 18054221034335608314 20554085 129 17988910203028054522 21033648 29 18127684036536114592 21365058 113 17697613095214660998 21859007 373 17098600285635663693 22149856 69 18265354888419407659 22950370 63 9655304751988841688 23559900 14 18125153844952020451 239999 70 18270681939908506246 245318 6 17460614742400190532 2838139 119 18342167899558070916 3246875 12 18337672035367143923 335352 9 18410013222381031606 3411729 13 18335416850982365266 34797466 226 17775574160360349621 350125 39 18336263436676523218 3680242 22 18260827085892285712 4073 2 18260553325420357899 50009960 94 10806789070334689452 5104073 3 18262802848658497675 5219985 13 18268428104664684388 550186 72 18408600384204794957 59755656 215 18338521837702078886 6327066 14 18336827610516535980 67856867 119 18336821983602950026 7064713 232 18261390109118431948 7288768 16 18040433334468847803 7808743 9 18265329689429835872 960060 61 12679179449003022176 9981440 41 18262237827919442530 > 501.37 14.33 4.05 0.89 7.55 2.87 -0.04 -12.41 -0.5 -4.07 -0.4 -1.14 -0.17 0.49 > 1074.013 > 280.9 > 2 5 10 $$$$